ethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate

C23H23ClN2O4S2 — CID 19676081

IUPACethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C23H23ClN2O4S2/c1-4-30-22(27)16-11-15(10-14-8-6-5-7-9-14)32-21(16)26-23(31)25-18-12-17(24)19(28-2)13-20(18)29-3/h5-9,11-13H,4,10H2,1-3H3,(H2,25,26,31)
InChIKeyMCMZAQAVGUYYPN-UHFFFAOYSA-N
MW491.03 g/mol
LogP6.00
Rot. Bonds8

About ethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate

ethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19676081) has the molecular formula C23H23ClN2O4S2 and a molecular weight of 491.03 g/mol. Its IUPAC name is ethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID19676081
Molecular FormulaC23H23ClN2O4S2
Molecular Weight491.03 g/mol
Exact Mass490.08
IUPAC Nameethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C23H23ClN2O4S2/c1-4-30-22(27)16-11-15(10-14-8-6-5-7-9-14)32-21(16)26-23(31)25-18-12-17(24)19(28-2)13-20(18)29-3/h5-9,11-13H,4,10H2,1-3H3,(H2,25,26,31)
InChIKeyMCMZAQAVGUYYPN-UHFFFAOYSA-N
XLogP6.00
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19676080
ethyl 5-benzyl-2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2207231
ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate
CID 19678512
methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 19677632
ethyl 5-benzyl-2-[(5-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686125
ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650205
ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19676417
ethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19687594
ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2957701
ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 46094830
ethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19678796
ethyl 5-benzyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525286

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate (CID 19676081) is ethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cc(Cl)c(OC)cc1OC.
What is the InChIKey of ethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is MCMZAQAVGUYYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S2/c1-4-30-22(27)16-11-15(10-14-8-6-5-7-9-14)32-21(16)26-23(31)25-18-12-17(24)19(28-2)13-20(18)29-3/h5-9,11-13H,4,10H2,1-3H3,(H2,25,26,31).
What are the key properties of ethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate?
ethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 491.03 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19676081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).